By: Carlos Castillo, J. Javier Ruiz-Pernía, David Adrian Saez, Rodrigo Recabarren, José Luís Velázquez-Libera, Esteban Vöhringer-Martinez, Iñaki Tuñón
DFTB3's description of enzymatic hydride transfer reactions is improved by modifying C-H and C-C repulsive potentials using harmonic functions. This adaptation achieves DFT-level accuracy for activat...









